4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 512302
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H18FN3O3/c21-13-7-5-12(6-8-13)14-9-10-24(11-17(14)25)20(27)18-15-3-1-2-4-16(15)19(26)23-22-18/h1-8,14,17,25H,9-11H2,(H,23,26)/t14-,17+/m0/s1
• InChIKey: SBASGRKKROKSCE-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]carbonyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.809418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8519771
• LogD (pH = 7.4): 1.8518292
• Log P: 1.851979
• 摩尔折射率: 97.6933 cm^3
• 极化性: 36.43934 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.87
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2